1-chloro-3-(8-methylnonoxy)propan-2-ol

C13H27ClO2 — CID 141326416

IUPAC1-chloro-3-(8-methylnonoxy)propan-2-ol
SMILESCC(C)CCCCCCCOCC(O)CCl
InChIInChI=1S/C13H27ClO2/c1-12(2)8-6-4-3-5-7-9-16-11-13(15)10-14/h12-13,15H,3-11H2,1-2H3
InChIKeyXRHGOQVKTMDFAB-UHFFFAOYSA-N
MW250.81 g/mol
LogP3.60
Rot. Bonds11

About 1-chloro-3-(8-methylnonoxy)propan-2-ol

1-chloro-3-(8-methylnonoxy)propan-2-ol (PubChem CID 141326416) has the molecular formula C13H27ClO2 and a molecular weight of 250.81 g/mol. Its IUPAC name is 1-chloro-3-(8-methylnonoxy)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(8-methylnonoxy)propan-2-ol
PubChem CID141326416
Molecular FormulaC13H27ClO2
Molecular Weight250.81 g/mol
Exact Mass250.17
IUPAC Name1-chloro-3-(8-methylnonoxy)propan-2-ol
SMILESCC(C)CCCCCCCOCC(O)CCl
InChIInChI=1S/C13H27ClO2/c1-12(2)8-6-4-3-5-7-9-16-11-13(15)10-14/h12-13,15H,3-11H2,1-2H3
InChIKeyXRHGOQVKTMDFAB-UHFFFAOYSA-N
XLogP3.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol
CID 71375851
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
(2S)-1-butoxy-3-chloropropan-2-ol
CID 36688277
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
1-(2-aminoethylamino)-3-(7-methyloctoxy)propan-2-ol
CID 175928997
(2S)-1-(2-butoxyethoxy)-3-chloropropan-2-ol
CID 40610659
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
11-methyl-1-propoxydodecane;propane-1,2-diol
CID 88605951

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(8-methylnonoxy)propan-2-ol?
The IUPAC name of 1-chloro-3-(8-methylnonoxy)propan-2-ol (CID 141326416) is 1-chloro-3-(8-methylnonoxy)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(8-methylnonoxy)propan-2-ol?
The canonical SMILES for 1-chloro-3-(8-methylnonoxy)propan-2-ol is CC(C)CCCCCCCOCC(O)CCl.
What is the InChIKey of 1-chloro-3-(8-methylnonoxy)propan-2-ol?
The InChIKey is XRHGOQVKTMDFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO2/c1-12(2)8-6-4-3-5-7-9-16-11-13(15)10-14/h12-13,15H,3-11H2,1-2H3.
What are the key properties of 1-chloro-3-(8-methylnonoxy)propan-2-ol?
1-chloro-3-(8-methylnonoxy)propan-2-ol has a molecular weight of 250.81 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(8-methylnonoxy)propan-2-ol is sourced from PubChem (CID 141326416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).